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Reducing the Time from Basic Research to Innovation in the Chemical Sciences A Workshop Report to the Chemical Sciences Roundtable (2003) / Chapter Skim
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9. From Molecules to Materials to Market: A Rational Framework for Products Formulation and Design
Pages 83-89

The Chapter Skim interface presents what we've algorithmically identified as the most significant single chunk of text within every page in the chapter.
Select key terms on the right to highlight them within pages of the chapter.


From page 83...
... I have three examples and will start with the design of fuel additives, which is a somewhat simpler molecular structure design problem. Then I will mention rubber compounds formulation, a material design issue.
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From page 84...
... Through the combustion process, undesirable largely carbon-based molecular fragments are created that are deposited on the surface of the intake valve. Over time these deposits accumulate and eventually inhibit the proper opening and closing of the valve, resulting in suboptimal combustion and noxious gas releases.
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From page 85...
... In this way the model can be validated. With the hybrid model we can predict the properties given a structure, and for the inverse problem we can search through design space for properties using a genetic algorithm and obtain the molecular structure or the rubber components formulation.
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From page 86...
... ~n O O_O O O O_O O Genetic Algorithms / A ~ FIGURE 9.2 Computer-aided design, in this case of fuel additives, makes the design cycle much shorter and more efficient by more narrowly directing the molecular search.
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From page 87...
... Knowledge and understanding are what we desire, and they provide motivation for a model-based framework. I have tried to illustrate these concepts with three examples of actual industrial design problems that we have worked on at Purdue: fuel additives, rubber components formulation, and the design of catalysts.
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From page 88...
... At this point we can watch how well we are attaining various properties as molecular evolution proceeds, in addition to observing how we are approaching acceptable performance levels. In some other cases we are undershooting or overshooting our goals, but we can change the weight given to the different functions in real time to better reach our goals.
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From page 89...
... There is integration to a considerable extent, but it is all connected to the brain. We have a very large and still growing computational infrastructure in the United States, and we have fingers and eyes and data coming together to solve problems or create solutions.
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Key Terms

  • fuel additives
  • rubber components
  • molecular structure
  • components formulation
  • hybrid model

  • model development
  • intake valve
  • rubber component
  • molecular fragments
  • design space

  • proverbial brick
  • molecular design
  • traditional approach
  • valve deposit
  • modeling highway

  • engineering materials
  • industrial design
  • genetic algorithm
  • inverse model
  • product formulation

  • rational automated
  • rubber curing
  • mechanics properties
  • data coming
  • performance depends

  • parameter passing
  • linking length
  • failure mechanics
  • rubber compounds
  • labor intensive


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